R LATTICE,NONEQUIV.ATOMS 4 160 R3m MODE OF CALC=RELA unit=bohr 4.885131 4.885131 24.906968 90.000000 90.000000120.000000 ATOM -1: X=0.26780000 Y=0.26780000 Z=0.26780000 MULT= 1 ISPLIT= 4 B NPT= 781 R0=.000100000 RMT= 1.36 Z: 5.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.77660000 Y=0.77660000 Z=0.77660000 MULT= 1 ISPLIT= 4 B NPT= 781 R0=.000100000 RMT= 1.36 Z: 5.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.65490000 Y=0.65490000 Z=0.65490000 MULT= 1 ISPLIT= 4 C NPT= 781 R0=.000100000 RMT= 1.54 Z: 6.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.15220000 Y=0.15220000 Z=0.15220000 MULT= 1 ISPLIT= 4 N NPT= 781 R0=.000100000 RMT= 1.50 Z: 7.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000